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{
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{
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{
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{
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"structure_string": "La8 As4 S12 O6\n1.0\n-2.953508 6.077092 9.601568\n2.953508 -6.077092 9.601568\n2.953508 6.077092 -9.601568\nLa As S O\n8 4 12 6\ndirect\n0.170660 0.776533 0.390184 La\n0.829340 0.219524 0.605872 La\n0.613652 0.719524 0.890184 La\n0.386348 0.276533 0.105872 La\n0.473495 0.072211 0.396783 La\n0.526505 0.923288 0.598717 La\n0.324571 0.423288 0.896783 La\n0.675429 0.572211 0.098717 La\n0.770942 0.511503 0.492118 As\n0.229058 0.721177 0.740561 As\n0.019385 0.011503 0.240561 As\n0.980615 0.221177 0.992118 As\n0.647125 0.282971 0.371955 S\n0.352875 0.724830 0.635846 S\n0.088984 0.224830 0.871955 S\n0.911016 0.782971 0.135846 S\n0.964553 0.609762 0.328013 S\n0.035447 0.363460 0.645209 S\n0.718251 0.863460 0.828013 S\n0.281749 0.109762 0.145209 S\n0.222241 0.926084 0.299689 S\n0.777759 0.077447 0.703843 S\n0.373604 0.577447 0.799689 S\n0.626396 0.426084 0.203843 S\n0.343652 0.097046 0.753313 O\n0.656348 0.409661 0.753394 O\n0.656267 0.909661 0.253313 O\n0.343733 0.597046 0.253394 O\n0.500000 0.254501 0.754501 O\n0.500000 0.754501 0.254501 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "As-La-O-S",
"density": 4.556871178359624,
"density_atomic": 0.04351962442433799,
"volume": 689.344184303731,
"volume_molar": 13.837759033214837,
"formula_full": "La8 As4 S12 O6",
"formula_reduced": "La4As2(S2O)3",
"formula_anonymous": "A2B3C4D6",
"energy": -208.43021624,
"energy_per_atom": -6.947673874666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.27221624,
"band_gap": 1.9121999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.972000Z",
"spacegroup": 45
},
{
"id": "mp-1253719",
"created_at": "2022-09-04T14:47:14.974210Z",
"structure_string": "Ba2 Al1 Fe3 O7\n1.0\n3.768826 -0.065015 0.043003\n-0.075458 4.744495 -0.164795\n0.171290 -0.705241 10.842553\nBa Al Fe O\n2 1 3 7\ndirect\n0.517452 0.458413 0.812419 Ba\n0.490558 0.559414 0.176580 Ba\n0.356863 0.503080 0.501428 Al\n0.012264 0.920614 0.632573 Fe\n0.972789 0.077218 0.357377 Fe\n0.001931 0.035663 0.994243 Fe\n0.005882 0.452058 0.995649 O\n0.517389 0.767170 0.620312 O\n0.498582 0.262401 0.377050 O\n0.078352 0.305801 0.605619 O\n0.049211 0.733343 0.443547 O\n0.001216 0.929826 0.814652 O\n0.997512 0.995001 0.168548 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Al",
"Fe",
"O"
],
"chemical_system": "Al-Ba-Fe-O",
"density": 4.991060835586974,
"density_atomic": 0.06723364651391645,
"volume": 193.35556933252425,
"volume_molar": 8.957034271156925,
"formula_full": "Ba2 Al1 Fe3 O7",
"formula_reduced": "Ba2AlFe3O7",
"formula_anonymous": "AB2C3D7",
"energy": -97.13840166,
"energy_per_atom": -7.472184743076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.56140166,
"band_gap": 1.2784,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9996603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.499000Z",
"spacegroup": 1
},
{
"id": "mp-1057750",
"created_at": "2022-09-04T14:47:14.978645Z",
"structure_string": "Rb1 S1\n1.0\n4.012579 0.000000 0.000000\n0.000000 4.012579 0.000000\n0.000000 0.000000 4.012579\nRb S\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
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],
"chemical_system": "Rb-S",
"density": 3.0209072552776965,
"density_atomic": 0.030957024286793852,
"volume": 64.60569276528275,
"volume_molar": 19.45322878649232,
"formula_full": "Rb1 S1",
"formula_reduced": "RbS",
"formula_anonymous": "AB",
"energy": -6.44956125,
"energy_per_atom": -3.224780625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.94656125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.388000Z",
"spacegroup": 221
}
]
}